ChemSpider 2D Image | 1-[(E)-(4-Fluorobenzylidene)amino]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile | C15H12FN3O

1-[(E)-(4-Fluorobenzylidene)amino]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

  • Molecular FormulaC15H12FN3O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5268010

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-[(E)-(4-Fluorbenzyliden)amino]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
1-[(E)-(4-Fluorobenzylidene)amino]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
1-[(E)-(4-Fluorobenzylidène)amino]-4,6-diméthyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
1-{[(E)-(4-Fluorophenyl)methylene]amino}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
3-Pyridinecarbonitrile, 1-[[(1E)-(4-fluorophenyl)methylene]amino]-1,2-dihydro-4,6-dimethyl-2-oxo- [ACD/Index Name]
1-[(1E)-2-(4-fluorophenyl)-1-azavinyl]-4,6-dimethyl-2-oxohydropyridine-3-carbonitrile
1-[(4-fluorobenzylidene)amino]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
1-[(4-Fluoro-benzylidene)-amino]-4,6-dimethyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
1-[(E)-(4-fluorophenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
1-{[(1E)-(4-fluorophenyl)methylene]amino}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40104739 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-008  (Modified Grain method)
    Subcooled liquid VP: 1.39E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  21.08
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1983.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.362E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -9.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1164
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1148  (months      )
   Biowin4 (Primary Survey Model) :   3.4075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0302
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2548
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000185 Pa (1.39E-006 mm Hg)
  Log Koa (Koawin est  ): 12.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.516 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.369 
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7271 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.318 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.711125 E-17 cm3/molecule-sec
      Half-Life =     0.670 Days (at 7E11 mol/cm3)
      Half-Life =     16.074 Hrs
   Fraction sorbed to airborne particulates (phi): 0.467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.071E+004
      Log Koc:  4.030 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.714 (BCF = 51.72)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.12E+007  hours   (2.55E+006 days)
    Half-Life from Model Lake : 6.676E+008  hours   (2.782E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000137        5.62         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.348           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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